2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide

C28H32Cl2F2N4O2 — CID 148535736

IUPAC2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESCC1CCC(NC(=O)c2cc3[nH]c(Cc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)nc3c(F)c2F)CC1
InChIInChI=1S/C28H32Cl2F2N4O2/c1-14-5-8-16(9-6-14)34-26(37)18-11-20-25(24(32)23(18)31)36-21(35-20)12-17-19(29)10-7-15(22(17)30)13-33-27(38)28(2,3)4/h7,10-11,14,16H,5-6,8-9,12-13H2,1-4H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyMRECEJGMNUXZBN-UHFFFAOYSA-N
MW565.49 g/mol
LogP6.71
Rot. Bonds6

About 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide

2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (PubChem CID 148535736) has the molecular formula C28H32Cl2F2N4O2 and a molecular weight of 565.49 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
PubChem CID148535736
Molecular FormulaC28H32Cl2F2N4O2
Molecular Weight565.49 g/mol
Exact Mass564.19
IUPAC Name2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESCC1CCC(NC(=O)c2cc3[nH]c(Cc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)nc3c(F)c2F)CC1
InChIInChI=1S/C28H32Cl2F2N4O2/c1-14-5-8-16(9-6-14)34-26(37)18-11-20-25(24(32)23(18)31)36-21(35-20)12-17-19(29)10-7-15(22(17)30)13-33-27(38)28(2,3)4/h7,10-11,14,16H,5-6,8-9,12-13H2,1-4H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyMRECEJGMNUXZBN-UHFFFAOYSA-N
XLogP6.71
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl]methyl]-6-(4-fluoropiperidin-1-yl)-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 147551826
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 157352693
N-(4-chloro-3-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxamide
CID 149167017
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 153241214
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
CID 56840615
2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 149476720
5-chloro-2-(ethylamino)-N-(4-methylcyclohexyl)pyridine-4-carboxamide
CID 104983746
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-N-[4-(difluoromethyl)cyclohexyl]-1-methylbenzimidazole-5-carboxamide
CID 88865644
5-amino-2-chloro-N-(4-methylcyclohexyl)benzamide
CID 16796108
2-chloro-N-(4-methylcyclohexyl)furan-3-carboxamide
CID 106685258
5-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 88565884
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 71890363

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (CID 148535736) is 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide is CC1CCC(NC(=O)c2cc3[nH]c(Cc4c(Cl)ccc(CNC(=O)C(C)(C)C)c4Cl)nc3c(F)c2F)CC1.
What is the InChIKey of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is MRECEJGMNUXZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F2N4O2/c1-14-5-8-16(9-6-14)34-26(37)18-11-20-25(24(32)23(18)31)36-21(35-20)12-17-19(29)10-7-15(22(17)30)13-33-27(38)28(2,3)4/h7,10-11,14,16H,5-6,8-9,12-13H2,1-4H3,(H,33,38)(H,34,37)(H,35,36).
What are the key properties of 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide?
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 565.49 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6,7-difluoro-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 148535736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).